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概要配置情報関連するPDBエントリー

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概要
表記:4-[(4R)-7-methyl-2,5-bis(oxidanylidene)-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzenecarbonitrile
組成式:C21 H16 F3 N5 O2
電荷:0
化学式量:427.379 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
OpenEye OEToolkits1.7.64-[(4R)-7-methyl-2,5-bis(oxidanylidene)-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzenecarbonitrile

化合物記述子（線形表記）

種別プログラムバージョン表記
InChIInChI1.03InChI=1S/C21H16F3N5O2/c1-28-11-16-17(19(30)27-28)18(13-7-5-12(10-25)6-8-13)26-20(31)29(16)15-4-2-3-14(9-15)21(22,23)24/h2-9,18H,11H2,1H3,(H,26,31)(H,27,30)/t18-/m1/s1
InChIKeyInChI1.03UPNMBPLODWPJQQ-GOSISDBHSA-N
SMILES_CANONICALCACTVS3.385CN1CC2=C([C@H](NC(=O)N2c3cccc(c3)C(F)(F)F)c4ccc(cc4)C#N)C(=O)N1
SMILESCACTVS3.385CN1CC2=C([CH](NC(=O)N2c3cccc(c3)C(F)(F)F)c4ccc(cc4)C#N)C(=O)N1
SMILES_CANONICALOpenEye OEToolkits1.7.6CN1CC2=C([C@H](NC(=O)N2c3cccc(c3)C(F)(F)F)c4ccc(cc4)C#N)C(=O)N1
SMILESOpenEye OEToolkits1.7.6CN1CC2=C(C(NC(=O)N2c3cccc(c3)C(F)(F)F)c4ccc(cc4)C#N)C(=O)N1

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件を2024-05-29に公開中

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